tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate

C18H19N3O2S — CID 89183069

IUPACtert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(-c2ccncc2SC#N)c1
InChIInChI=1S/C18H19N3O2S/c1-12-7-13(15-5-6-20-10-16(15)24-11-19)9-14(8-12)21-17(22)23-18(2,3)4/h5-10H,1-4H3,(H,21,22)
InChIKeyNNSJCXCSOFPMCY-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate

tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate (PubChem CID 89183069) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate
PubChem CID89183069
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Nametert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)cc(-c2ccncc2SC#N)c1
InChIInChI=1S/C18H19N3O2S/c1-12-7-13(15-5-6-20-10-16(15)24-11-19)9-14(8-12)21-17(22)23-18(2,3)4/h5-10H,1-4H3,(H,21,22)
InChIKeyNNSJCXCSOFPMCY-UHFFFAOYSA-N
XLogP4.98
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate (CID 89183069) is tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)cc(-c2ccncc2SC#N)c1.
What is the InChIKey of tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate?
The InChIKey is NNSJCXCSOFPMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12-7-13(15-5-6-20-10-16(15)24-11-19)9-14(8-12)21-17(22)23-18(2,3)4/h5-10H,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate?
tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate has a molecular weight of 341.44 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate is sourced from PubChem (CID 89183069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).